3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid

C34H35NO5 — CID 66774424

IUPAC3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CCC(=O)O)cc2)c1
InChIInChI=1S/C34H35NO5/c1-39-30-21-29(22-31(23-30)40-2)34(38)35(20-8-11-25-9-4-3-5-10-25)24-26-14-16-28(17-15-26)32-13-7-6-12-27(32)18-19-33(36)37/h3-7,9-10,12-17,21-23H,8,11,18-20,24H2,1-2H3,(H,36,37)
InChIKeyMRAYZONGBXTQKB-UHFFFAOYSA-N
MW537.66 g/mol
LogP6.66
Rot. Bonds13

About 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid

3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid (PubChem CID 66774424) has the molecular formula C34H35NO5 and a molecular weight of 537.66 g/mol. Its IUPAC name is 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
PubChem CID66774424
Molecular FormulaC34H35NO5
Molecular Weight537.66 g/mol
Exact Mass537.25
IUPAC Name3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid
SMILESCOc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CCC(=O)O)cc2)c1
InChIInChI=1S/C34H35NO5/c1-39-30-21-29(22-31(23-30)40-2)34(38)35(20-8-11-25-9-4-3-5-10-25)24-26-14-16-28(17-15-26)32-13-7-6-12-27(32)18-19-33(36)37/h3-7,9-10,12-17,21-23H,8,11,18-20,24H2,1-2H3,(H,36,37)
InChIKeyMRAYZONGBXTQKB-UHFFFAOYSA-N
XLogP6.66
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.66
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid (CID 66774424) is 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid is COc1cc(OC)cc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid?
The InChIKey is MRAYZONGBXTQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35NO5/c1-39-30-21-29(22-31(23-30)40-2)34(38)35(20-8-11-25-9-4-3-5-10-25)24-26-14-16-28(17-15-26)32-13-7-6-12-27(32)18-19-33(36)37/h3-7,9-10,12-17,21-23H,8,11,18-20,24H2,1-2H3,(H,36,37).
What are the key properties of 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid?
3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid has a molecular weight of 537.66 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[(3,5-dimethoxybenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 66774424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).